Chemical Components in the PDB

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W72 : Summary

Code

W72

One-letter code

X

Molecule name

6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]-L-GULONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 6-deoxy-6-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-L-idonic acid
OpenEye OEToolkits 1.5.0 (2R,3S,4R,5S)-6-[(1S,2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxy-hexanoic acid

Formula

C11 H21 N O9

Formal charge

0

Molecular weight

311.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(O)C(O)C(O)C(O)CN1C(C(O)C(O)C1)CO
SMILES CACTVS 3.341 OC[CH]1[CH](O)[CH](O)CN1C[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(N1CC(C(C(C(C(=O)O)O)O)O)O)CO)O)O
Canonical SMILES CACTVS 3.341 OC[C@@H]1[C@@H](O)[C@H](O)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@@H]([C@H]([N@@]1C[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)CO)O)O

IUPAC InChI

InChI=1S/C11H21NO9/c13-3-4-7(16)5(14)1-12(4)2-6(15)8(17)9(18)10(19)11(20)21/h4-10,13-19H,1-3H2,(H,20,21)/t4-,5-,6+,7-,8-,9+,10-/m1/s1

IUPAC InChI key

ULVYPTHABPSARY-OMCDLXCCSA-N
W72

wwPDB Information

Atom count

42 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned